# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/702c15cd-8b63-408e-ba99-ee0c607f35fb/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for KH(IF6)2 / I4/mcm (140) / materials id 695892](https://mdr.nims.go.jp/datasets/5c639e18-7c29-419e-b80c-87020cd3a31a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   4</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  48</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell K H I F   1.0     9.9732311700000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9732311700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3932004100000004 K H I F   4   4   8  48Direct   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.1532696400000000  0.6532696400000000  0.0000000000000000   0.3467303600000000  0.8467303600000000  0.5000000000000000   0.3467303600000000  0.1532696400000000  0.0000000000000000   0.1532696400000000  0.3467303600000000  0.5000000000000000   0.6532696400000000  0.1532696400000000  0.5000000000000000   0.8467303600000000  0.3467303600000000  0.0000000000000000   0.8467303600000000  0.6532696400000000  0.5000000000000000   0.6532696400000000  0.8467303600000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.1389824500000000   0.5000000000000000  0.0000000000000000  0.1389824500000000   0.5000000000000000  0.0000000000000000  0.3610175500000000   0.0000000000000000  0.5000000000000000  0.3610175500000000   0.7856962700000000  0.2856962700000000  0.5000000000000000   0.7143037300000000  0.2143037300000000  0.0000000000000000   0.2143037300000000  0.2856962700000000  0.0000000000000000   0.2856962700000000  0.2143037300000000  0.5000000000000000   0.2729233900000000  0.5789945300000000  0.8720362100000000   0.2270766100000000  0.9210054700000000  0.3720362100000000   0.7270766100000000  0.5789945300000000  0.3720362100000000   0.2729233900000000  0.4210054700000000  0.3720362100000000   0.0789945300000000  0.2270766100000000  0.3720362100000000   0.4210054700000000  0.2729233900000000  0.8720362100000000   0.5789945300000000  0.2729233900000000  0.3720362100000000   0.4210054700000000  0.7270766100000000  0.3720362100000000   0.2270766100000000  0.9210054700000000  0.6279637900000000   0.2729233900000000  0.5789945300000000  0.1279637900000000   0.7729233900000000  0.9210054700000000  0.1279637900000000   0.2270766100000000  0.0789945300000000  0.1279637900000000   0.4210054700000000  0.2729233900000000  0.1279637900000000   0.0789945300000000  0.2270766100000000  0.6279637900000000   0.9210054700000000  0.2270766100000000  0.1279637900000000   0.0789945300000000  0.7729233900000000  0.1279637900000000   0.5000000000000000  0.0000000000000000  0.6389824500000000   0.0000000000000000  0.5000000000000000  0.6389824500000000   0.0000000000000000  0.5000000000000000  0.8610175500000000   0.5000000000000000  0.0000000000000000  0.8610175500000000   0.2856962700000000  0.7856962700000000  0.0000000000000000   0.2143037300000000  0.7143037300000000  0.5000000000000000   0.7143037300000000  0.7856962700000000  0.5000000000000000   0.7856962700000000  0.7143037300000000  0.0000000000000000   0.7729233900000000  0.0789945300000000  0.3720362100000000   0.7270766100000000  0.4210054700000000  0.8720362100000000   0.2270766100000000  0.0789945300000000  0.8720362100000000   0.7729233900000000  0.9210054700000000  0.8720362100000000   0.5789945300000000  0.7270766100000000  0.8720362100000000   0.9210054700000000  0.7729233900000000  0.3720362100000000   0.0789945300000000  0.7729233900000000  0.8720362100000000   0.9210054700000000  0.2270766100000000  0.8720362100000000   0.7270766100000000  0.4210054700000000  0.1279637900000000   0.7729233900000000  0.0789945300000000  0.6279637900000000   0.2729233900000000  0.4210054700000000  0.6279637900000000   0.7270766100000000  0.5789945300000000  0.6279637900000000   0.9210054700000000  0.7729233900000000  0.6279637900000000   0.5789945300000000  0.7270766100000000  0.1279637900000000   0.4210054700000000  0.7270766100000000  0.6279637900000000   0.5789945300000000  0.2729233900000000  0.6279637900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000